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3-(4-chlorophenyl)-1,2,4-thiadiazol-5(4H)-one
3-(4-chlorophenyl)-1,2,4-thiadiazol-5(4H)-one
ID: BP-11674
Supplier:BroadPharm

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SMILES:[nH]1c(nsc1=O)c1ccc(cc1)Cl	
FORMULA: C8H5ClN2OS
MASS: 212.6561
EXACT MASS: 211.9811115
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      S   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6008     0.0000 
   N   3    0.9691     0.5991     0.0000 
   C   4    0.5990     0.9717     0.9701     0.0000 
   S   5    0.9677     0.9706     0.6007     0.5974     0.0000 
   C   6    1.0683     0.5975     1.0667     1.5509     1.5502     0.0000 
   O   7    1.0671     1.5523     1.5513     0.5991     1.0667     2.1093 
   C   8    1.2535     1.0378     1.6040     1.8359     1.9970     0.6000 
   C   9    1.6058     1.0375     1.2510     1.9980     1.8350     0.6010 
   C  10    2.2048     1.7960     2.2025     2.7368     2.7360     1.1985 
   C  11    1.8543     1.5863     2.1059     2.4335     2.5568     1.0398 
   C  12    2.1050     1.5829     1.8483     2.5545     2.4291     1.0375 
  Cl  13    2.7930     2.3949     2.7890     3.3333     3.3315     1.7974 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.3106     0.0000 
   C   9    2.5872     1.0398     0.0000 
   C  10    3.2703     1.0375     1.0378     0.0000 
   C  11    2.9109     0.6010     1.2000     0.5975     0.0000 
   C  12    3.1313     1.1985     0.5975     0.6000     1.0378     0.0000 
  Cl  13    3.8599     1.5861     1.5831     0.5989     1.0375     1.0362 

             Cl  13
              -----------
  Cl  13    0.0000 



ATOMIC CHARGES
   N   1   -0.1812394711
   C   2    0.1735971636
   N   3   -0.1853148321
   C   4    0.3293110574
   S   5    0.0768155659
   C   6    0.0365709029
   O   7   -0.2560207904
   C   8    0.0039320549
   C   9    0.0039320549
   C  10    0.0576740947
   C  11    0.0114933228
   C  12    0.0114933228
  Cl  13   -0.0822444462


BOND ANGLES
   2    1    4  Car  Nar  Car    108.171
   1    2    3  Nar  Car  Nar    107.735
   1    2    6  Nar  Car  Car    126.137
   3    2    6  Nar  Car  Car    126.128
   2    3    5  Car  Nar   S2    108.000
   1    4    5  Nar  Car   S2    107.961
   1    4    7  Nar  Car   O2    125.906
   5    4    7   S2  Car   O2    126.133
   3    5    4  Nar   S2  Car    108.133
   2    6    8  Car  Car  Car    120.140
   2    6    9  Car  Car  Car    119.917
   8    6    9  Car  Car  Car    119.944
   6    8   11  Car  Car  Car    119.944
   6    9   12  Car  Car  Car    119.917
  12   10   13  Car  Car   Cl    119.595
  11   10   12  Car  Car  Car    120.140
  11   10   13  Car  Car   Cl    120.265
   8   11   10  Car  Car  Car    119.917
   9   12   10  Car  Car  Car    120.140


TORSION ANGLES
   3    2    1    4      0.026
   6    2    1    4    179.974
   5    3    2    1      0.026
   5    3    2    6    179.974
   5    4    1    2      0.026
   7    4    1    2    179.974
   3    5    4    1      0.026
   3    5    4    7    179.974
   8    6    2    1      0.026
   8    6    2    3    179.974
   9    6    2    1    179.974
   9    6    2    3      0.026
  11    8    6    2    179.974
  11    8    6    9      0.026
  12    9    6    2    179.974
  12    9    6    8      0.026
  13   10   12    9    179.974
  11   10   12    9      0.026
  10   11    8    6      0.026
  10   12    9    6      0.026
   2    3    5    4      0.026
   8   11   10   12      0.026
   8   11   10   13    179.974